General Information of the Compound
Compound ID
CP0446889
Compound Name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
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Structure
Formula
C16H20N4O2S
Molecular Weight
332.429
Canonical SMILES
Cc1cncn1CCCNC(=S)Nc1ccc2OCCOc2c1
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InChI
InChI=1S/C16H20N4O2S/c1-12-10-17-11-20(12)6-2-5-18-16(23)19-13-3-4-14-15(9-13)22-8-7-21-14/h3-4,9-11H,2,5-8H2,1H3,(H2,18,19,23)
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InChIKey
DJEVZVHITAMVGR-UHFFFAOYSA-N
Physicochemical Property
logP
2.33942
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
60.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71712425
ChEMBL ID
CHEMBL2392817
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01428, Glutaminyl-peptide cyclotransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 58 nM
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